9.5

Bhattacharjee, H. ., Anesiadis, N. ., & Vlachos, D. . G. (2021). Regularized Machine Learning on Molecular Graph Model Explains Systematic Error in DFT Enthalpies. Scientific Reports 2021 11:1, 11, 1-10. https://doi.org/10.1038/s41598-021-93854-w (Original work published 2025)

Reddy, R. ., Malhotra, A. ., Najmi, S. ., Baker-Fales, M. ., Coasey, K. ., Mackay, M. ., & Vlachos, D. . G. (2022). Microwave assisted heating of plastic waste: Effect of plastic/susceptor (SiC) contacting patterns. Chemical Engineering and Processing - Process Intensification, 182, 109202. https://doi.org/https://doi.org/10.1016/j.cep.2022.109202 (Original work published 2025)

Chen, T.-H. ., Vlachos, D. . G., & Caratzoulas, S. . (2023). Ab Initio Molecular Dynamics Study of Pd Nucleation on a γ-Al2O3 Surface. The Journal of Physical Chemistry C, 127, 13911-13917. https://doi.org/https://doi.org/10.1021/acs.jpcc.3c02682 (Original work published 2025)

Lansford, J. . L., Kurdziel, S. . J., & Vlachos, D. . G. (2021). Scaling of Transition State Vibrational Frequencies and Application of d-Band Theory to the Brønsted-Evans-Polanyi Relationship on Surfaces. Journal of Physical Chemistry C, 125, 7119-7129. https://doi.org/10.1021/acs.jpcc.0c09686 (Original work published 2025)

Srinivas, S. ., Srivastav, K. ., Yu, K. ., Caratzoulas, S. ., & Vlachos, D. . G. Ethane dehydrogenation by Co/SiO2 Effect of am-SiO2 heterogeneity and dopants on small alkane dehydrogenation kinetics catalyzed by single site Co(II)/SiO2.

Medasani, B. ., Kasiraju, S. ., & Vlachos, D. . (2023). OpenMKM: An open source microkinetic modeling platform. Journal of Chemical Information and Modeling, 63, 3377-3391. https://doi.org/10.1021/acs.jcim.3c00088

Wittreich, G. . R., Gu, G. . H., Robinson, D. . J., Katsoulakis, M. . A., & Vlachos, D. . G. (2021). Uncertainty Quantification and Error Propagation in the Enthalpy and Entropy of Surface Reactions Arising from a Single DFT Functional. The Journal of Physical Chemistry C, 125, 18187-18196. https://doi.org/10.1021/acs.jpcc.1c04754 (Original work published 2025)

Srinivas, S. ., Vlachos, D. . G., & Caratzoulas, S. . (2023). Spin-crossing in heterogeneous catalysis by atomically dispersed transition metals. Chem Catalysis, 3, 100534. https://doi.org/https://doi.org/10.1016/j.checat.2023.100534 (Original work published 2025)

Batchu, S. . P., Hernandez, B. ., Malhotra, A. ., Fang, H. ., Ierapetritou, M. ., & Vlachos, D. . G. (2022). Accelerating manufacturing for biomass conversion via integrated process and bench digitalization: a perspective. Reaction Chemistry & Engineering, 7, 813-832. https://doi.org/10.1039/D1RE00560J

Feng, J. ., Lansford, J. . L., Katsoulakis, M. . A., & Vlachos, D. . G. (2020). Explainable and trustworthy artificial intelligence for correctable modeling in chemical sciences. Science Advances, 6, 3204-3218. https://doi.org/10.1126/sciadv.abc3204 (Original work published 2025)